Butane

Formula: C₄H₁₀
Molecular weight: 58.1222
IUPAC Standard InChI: InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
IUPAC Standard InChIKey: IJDNQMDRQITEOD-UHFFFAOYSA-N
CAS Registry Number: 106-97-8
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: n-Butane; Diethyl; Freon 600; Liquefied petroleum gas; LPG; n-C4H10; Butanen; Butani; Methylethylmethane; UN 1011; A 21; HC 600; HC 600 (hydrocarbon); R 600; R 600 (alkane)
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Gas phase thermochemistry data

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Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-125.6 ± 0.67	kJ/mol	Ccb	Pittam and Pilcher, 1972	ALS
Δ_fH°_gas	-127.1 ± 0.67	kJ/mol	Cm	Prosen, Maron, et al., 1951	see Prosen and Rossini, 1945; ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_gas	-2877.5 ± 0.63	kJ/mol	Ccb	Pittam and Pilcher, 1972	Corresponding Δ_fHº_gas = -125.6 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δ_cH°_gas	-2876.2 ± 0.63	kJ/mol	Cm	Prosen, Maron, et al., 1951	see Prosen and Rossini, 1945; Corresponding Δ_fHº_gas = -127.0 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δ_cH°_gas	-2878.3 ± 0.63	kJ/mol	Ccb	Rossini, 1934	Corresponding Δ_fHº_gas = -124.9 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

C_p,gas (J/mol*K)	Temperature (K)	Reference	Comment
38.07	50.	Chen S.S., 1975	Recommended values are in good agreement with those calculated by [ Pitzer K.S., 1944, Pitzer K.S., 1946].; GT
55.35	100.
67.32	150.
76.44	200.
92.30	273.15
98.49	298.15
98.95	300.
124.77	400.
148.66	500.
169.28	600.
187.02	700.
202.38	800.
215.73	900.
227.36	1000.
237.48	1100.
246.27	1200.
253.93	1300.
260.58	1400.
266.40	1500.

Constant pressure heat capacity of gas

C_p,gas (J/mol*K)	Temperature (K)	Reference	Comment
110.58	344.9	Dailey B.P., 1943	Other experimental values of heat capacity [ Sage B.H., 1937] are believed to be less reliable, see [ Chen S.S., 1975].; GT
114.93	359.6
121.75	387.5
137.99	451.6
154.01	521.0
162.26	561.3
170.33	600.8
185.85	692.6

Reaction thermochemistry data

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Data compiled as indicated in comments:
B - John E. Bartmess
MS - José A. Martinho Simões
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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Individual Reactions

C₄H₉^- + = Butane

By formula: C₄H₉^- + H⁺ = C₄H₁₀

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1739. ± 8.4	kJ/mol	Bran	DePuy, Gronert, et al., 1989	gas phase; The HOF(Et(Me)N.) in Seetula, Russell, et al., 1990 gives BDE(N-H) = 99 kcal/mol, ca. 5 kcal/mol too strong; B
Δ_rH°	1745. ± 20.	kJ/mol	Bran	Peerboom, Rademaker, et al., 1992	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1703. ± 8.8	kJ/mol	H-TS	DePuy, Gronert, et al., 1989	gas phase; The HOF(Et(Me)N.) in Seetula, Russell, et al., 1990 gives BDE(N-H) = 99 kcal/mol, ca. 5 kcal/mol too strong; B
Δ_rG°	1709. ± 21.	kJ/mol	H-TS	Peerboom, Rademaker, et al., 1992	gas phase; B

C₄H₉Li (l) + (g) = Butane (l) + (cr)

By formula: C₄H₉Li (l) + HBr (g) = C₄H₁₀ (l) + BrLi (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-374.0 ± 2.0	kJ/mol	RSC	Holm, 1974	Please also see Pedley and Rylance, 1977. The reaction enthalpy was quoted from Pedley and Rylance, 1977. See Liebman, Martinho Simões, et al., 1995 for comments; MS

(g) + C₄H₉Li (l) = Butane (l) + (cr)

By formula: HBr (g) + C₄H₉Li (l) = C₄H₁₀ (l) + BrLi (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-352.7 ± 2.0	kJ/mol	RSC	Holm, 1974	Please also see Pedley and Rylance, 1977. The reaction enthalpy was quoted from Pedley and Rylance, 1977. See Liebman, Martinho Simões, et al., 1995 for comments; MS

2 + = Butane

By formula: 2H₂ + C₄H₆ = C₄H₁₀

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-272.4 ± 1.3	kJ/mol	Chyd	Conn, Kistiakowsky, et al., 1939	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -274.4 ± 0.54 kJ/mol; At 355 K; ALS

+ = Butane

By formula: H₂ + C₄H₈ = C₄H₁₀

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-114.6 ± 0.42	kJ/mol	Chyd	Kistiakowsky, Ruhoff, et al., 1935	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -115.57 ± 0.088 kJ/mol; At 355 °K; ALS

+ = Butane

By formula: H₂ + C₄H₈ = C₄H₁₀

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-118.5 ± 0.42	kJ/mol	Chyd	Kistiakowsky, Ruhoff, et al., 1935	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -119.54 ± 0.079 kJ/mol; At 355 °K; ALS

+ 2 = Butane

By formula: C₄H₆ + 2H₂ = C₄H₁₀

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-236.7 ± 0.42	kJ/mol	Chyd	Kistiakowsky, Ruhoff, et al., 1936	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -238.8 ± 0.4 kJ/mol; At 355 °K; ALS

C₄H₉Li (l) + (g) = Butane (g) + HLiO (cr)

By formula: C₄H₉Li (l) + H₂O (g) = C₄H₁₀ (g) + HLiO (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-240.2 ± 2.9	kJ/mol	RSC	Fowell and Mortimer, 1961	Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970, 2.; MS

C₄H₉ClMg (cr) + ( • 556) (solution) = Butane (g) + (Cl₂Mg • 900) (solution)

By formula: C₄H₉ClMg (cr) + (HCl • 556H₂O) (solution) = C₄H₁₀ (g) + (Cl₂Mg • 900H₂O) (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-305.8 ± 1.8	kJ/mol	RSC	Genchel, Evstigneeva, et al., 1976	MS

C₄H₉BrMg (solution) + (g) = Butane (solution) + Br₂Mg (solution)

By formula: C₄H₉BrMg (solution) + HBr (g) = C₄H₁₀ (solution) + Br₂Mg (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-292.5 ± 2.2	kJ/mol	RSC	Holm, 1981	solvent: Diethyl ether; MS

C₄H₉BrMg (solution) + (g) = Butane (solution) + Br₂Mg (solution)

By formula: C₄H₉BrMg (solution) + HBr (g) = C₄H₁₀ (solution) + Br₂Mg (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-305.9 ± 2.2	kJ/mol	RSC	Holm, 1981	solvent: Diethyl ether; MS

C₅O₅W (g) + Butane (g) = C₉H₁₀O₅W (g)

By formula: C₅O₅W (g) + C₄H₁₀ (g) = C₉H₁₀O₅W (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-38. ± 13.	kJ/mol	EqG	Brown, Ishikawa, et al., 1990	Temperature range: ca. 300-350 K; MS

+ = Butane

By formula: C₄H₈ + H₂ = C₄H₁₀

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-125.9 ± 0.42	kJ/mol	Chyd	Kistiakowsky, Ruhoff, et al., 1935	gas phase; At 355 °K; ALS

Butane =

By formula: C₄H₁₀ = C₄H₁₀

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-9.699	kJ/mol	Eqk	Pines, Kvetinskas, et al., 1945	gas phase; Heat of isomerization; ALS

3 + = Butane

By formula: 3H₂ + C₄H₄ = C₄H₁₀

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-422. ± 2.	kJ/mol	Chyd	Roth, Adamczak, et al., 1991	liquid phase; ALS

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, References, Notes

Data compiled by: Coblentz Society, Inc.

GAS (100 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg) NOTE: High partial pressure may produce unreliable values in the range of 2600 to 3400 cm-1; see scan of original spectrum.; DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm^-1 resolution

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty

gas; IFS66V (Bruker); 3-Term B-H Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); Boxcar Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); Happ Genzel Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); NB Strong Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); Triangular Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution

References

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Pittam and Pilcher, 1972
Pittam, D.A.; Pilcher, G., Measurements of heats of combustion by flame calorimetry. Part 8.-Methane, ethane, propane, n-butane and 2-methylpropane, J. Chem. Soc. Faraday Trans. 1, 1972, 68, 2224-2229. [all data]

Prosen, Maron, et al., 1951
Prosen, E.J.; Maron, F.W.; Rossini, F.D., Heats of combustion, formation, and insomerization of ten C₄ hydrocarbons, J. Res. NBS, 1951, 46, 106-112. [all data]

Prosen and Rossini, 1945
Prosen, E.J.; Rossini, F.D., Heats of formation and combustion of 1,3-butadiene and styrene, J. Res. NBS, 1945, 34, 59-63. [all data]

Rossini, 1934
Rossini, F.D., Calorimetric determination of the heats of combustion of ethane, propane, normal butane, and normal pentane, J. Res. NBS, 1934, 12, 735-750. [all data]

Chen S.S., 1975
Chen S.S., Ideal gas thermodynamic properties and isomerization of n-butane and isobutane, J. Phys. Chem. Ref. Data, 1975, 4, 859-869. [all data]

Pitzer K.S., 1944
Pitzer K.S., Thermodynamics of gaseous paraffins. Specific heat and related properties, Ind. Eng. Chem., 1944, 36, 829-831. [all data]

Pitzer K.S., 1946
Pitzer K.S., The entropies and related properties of branched paraffin hydrocarbons, Chem. Rev., 1946, 39, 435-447. [all data]

Dailey B.P., 1943
Dailey B.P., Heat capacities and hindered rotation in n-butane and isobutane, J. Am. Chem. Soc., 1943, 65, 44-46. [all data]

Sage B.H., 1937
Sage B.H., Phase equilibria in hydrocarbon systems. XX. Isobaric heat capacity of gaseous propane, n-butane, isobutane, and n-pentane, Ind. Eng. Chem., 1937, 29, 1309-1314. [all data]

DePuy, Gronert, et al., 1989
DePuy, C.H.; Gronert, S.; Barlow, S.E.; Bierbaum, V.M.; Damrauer, R., The Gas Phase Acidities of the Alkanes, J. Am. Chem. Soc., 1989, 111, 6, 1968, https://doi.org/10.1021/ja00188a003 . [all data]

Seetula, Russell, et al., 1990
Seetula, J.A.; Russell, J.J.; Gutman, D., Kinetics and Thermochemistry of the Reactions of Alkyl Radicals with HI: A Reconciliation of the Alkyl Radical Heats of Formation, J. Am. Chem. Soc., 1990, 112, 4, 1347, https://doi.org/10.1021/ja00160a009 . [all data]

Peerboom, Rademaker, et al., 1992
Peerboom, R.A.L.; Rademaker, G.J.; Dekoning, L.J.; Nibbering, N.M.M., Stabilization of Cycloalkyl Carbanions in the Gas Phase, Rapid Commun. Mass Spectrom., 1992, 6, 6, 394, https://doi.org/10.1002/rcm.1290060608 . [all data]

Holm, 1974
Holm, T., J. Organometal. Chem., 1974, 77, 27. [all data]

Pedley and Rylance, 1977
Pedley, J.B.; Rylance, J., Computer Analysed Thermochemical Data: Organic and Organometallic Compounds, University of Sussex, Brigton, 1977. [all data]

Liebman, Martinho Simões, et al., 1995
Liebman, J.F.; Martinho Simões, J.A.; Slayden, S.W., In Lithium Chemistry: A Theoretical and Experimental Overview Wiley: New York, Sapse, A.-M.; Schleyer, P. von Ragué, ed(s)., 1995. [all data]

Conn, Kistiakowsky, et al., 1939
Conn, J.B.; Kistiakowsky, G.B.; Smith, E.A., Heats of organic reactions. VIII. Some further hydrogenations, including those of some acetylenes, J. Am. Chem. Soc., 1939, 61, 1868-1876. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Kistiakowsky, Ruhoff, et al., 1935
Kistiakowsky, G.B.; Ruhoff, J.R.; Smith, H.A.; Vaughan, W.E., Heats of organic reactions. II. Hydrogenation of some simpler olefinic hydrocarbons, J. Am. Chem. Soc., 1935, 57, 876-882. [all data]

Kistiakowsky, Ruhoff, et al., 1936
Kistiakowsky, G.B.; Ruhoff, J.R.; Smith, H.A.; Vaughan, W.E., Heats of organic reactions. IV. Hydrogenation of some dienes and of benzene, J. Am. Chem. Soc., 1936, 58, 146-153. [all data]

Fowell and Mortimer, 1961
Fowell, P.A.; Mortimer, C.T., J. Chem. Soc., 1961, 3793.. [all data]

Cox and Pilcher, 1970, 2
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds in Academic Press, New York, 1970. [all data]

Genchel, Evstigneeva, et al., 1976
Genchel, V.G.; Evstigneeva, E.V.; Petrova, N.V., Zh. Fiz. Khim., 1976, 50, 1909. [all data]

Holm, 1981
Holm, T., J. Chem. Soc., Perkin Trans. II, 1981, 464.. [all data]

Brown, Ishikawa, et al., 1990
Brown, C.E.; Ishikawa, Y.; Hackett, P.A.; Rayner, D.M., J. Am. Chem. Soc., 1990, 112, 2530. [all data]

Pines, Kvetinskas, et al., 1945
Pines, H.; Kvetinskas, B.; Kassel, L.S.; Ipatieff, V.N., Determination of equilibrium constants for butanes and pentanes, J. Am. Chem. Soc., 1945, 67, 631-637. [all data]

Roth, Adamczak, et al., 1991
Roth, W.R.; Adamczak, O.; Breuckmann, R.; Lennartz, H.-W.; Boese, R., Die Berechnung von Resonanzenergien; das MM2ERW-Kraftfeld, Chem. Ber., 1991, 124, 2499-2521. [all data]

Notes

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Symbols used in this document:

C_p,gas	Constant pressure heat capacity of gas
Δ_cH°_gas	Enthalpy of combustion of gas at standard conditions
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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